4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid

C12H20N2O4 — CID 77009574

IUPAC4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCCC(CC)C(C)NC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C12H20N2O4/c1-4-9(5-2)8(3)13-12(18)14-10(15)6-7-11(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)(H2,13,14,15,18)
InChIKeyRERRFZRKGNKKSV-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.28
Rot. Bonds6

About 4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid

4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 77009574) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID77009574
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCCC(CC)C(C)NC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C12H20N2O4/c1-4-9(5-2)8(3)13-12(18)14-10(15)6-7-11(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)(H2,13,14,15,18)
InChIKeyRERRFZRKGNKKSV-UHFFFAOYSA-N
XLogP1.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-oxobut-2-enoic acid
CID 54958554
2-chloro-N-(3-ethylpentan-2-ylcarbamoyl)propanamide
CID 63837506
4-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77055930
5-(3-ethylpentan-2-ylcarbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 63838896
4-(1-cyclohexylethylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76943271
2-(3-ethylpentan-2-ylamino)-2-oxoacetic acid
CID 63836816
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 63844080
(E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
CID 109374295
4-oxo-4-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
CID 76905443
(E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid
CID 114114061
3-(3-ethylpentan-2-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 66166964
4-(carboxyamino)-4-oxobut-2-enoic acid
CID 152778662

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid (CID 77009574) is 4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid is CCC(CC)C(C)NC(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is RERRFZRKGNKKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-9(5-2)8(3)13-12(18)14-10(15)6-7-11(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77009574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).